CCL:G: Facing difficulty in running g03 peogramm



James what you are asking is impossible to answer as it depends on a number of parameters like the type of computer you use, the size of your system and the level of accuracy (theory and/or basis set) you want your results to have.

 

Traditionally for the same system and basis set HF is faster than DFT and DFT is faster than CCSD (the later one coincidentally is an expensive method)

 

I am sorry I cannot provide a more comprehensive answer but in reality you are constrained by the parameters I have outlined above.

 

Regardless I hope this helps

Thomas

 

Thomas Gkourmpis
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From: owner-chemistry+thomas.gkourmpis==borealisgroup.com_-_ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com_-_ccl.net] On Behalf Of J D Whitfield jdwhitfield * gmail.com
Sent: Monday, January 28, 2013 8:30 PM
To: Gkourmpis, Thomas
Subject: CCL:G: Facing difficulty in running g03 peogramm

 

What method are you using (e.g. HF, DFT, CCSD, etc)?  This can make a big difference in the run-time. Also what qualifies as a "very long time"? 

 

James


--


Dr. J. D. Whitfield

VCQ Postdoctoral Fellow

Vienna Center for Quantum Science and Technology

 

 

 

 

On Mon, Jan 28, 2013 at 12:03 PM, Manjunath Ningappa Wari sm5wari^^^http://gmail.com">gmail.com <owner-chemistry() ccl.net> wrote:


Sent to CCL by: "Manjunath Ningappa Wari" [sm5wari^^gmail.com]
I am calculating dipole moment in ground state for coumarine molecules using
g03 program. It is taking very long time to calculate, so plz suggest me how to
run faster the g03 program.

Thanking you
Manjunath Wari
Dept of Physics
Karnatk University
Dharwad.

e-mail: sm5wari_._http://gmail.com" target="_blank">gmail.com



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